4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid

C17H16N2O4 — CID 42930491

IUPAC4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid
SMILESNC(=O)c1ccc(NC(=O)CC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O4/c18-16(21)12-6-8-13(9-7-12)19-15(20)10-14(17(22)23)11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,18,21)(H,19,20)(H,22,23)
InChIKeyPLRQMVQMYIVUNA-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.98
Rot. Bonds6

About 4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid

4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid (PubChem CID 42930491) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid
PubChem CID42930491
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid
SMILESNC(=O)c1ccc(NC(=O)CC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H16N2O4/c18-16(21)12-6-8-13(9-7-12)19-15(20)10-14(17(22)23)11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,18,21)(H,19,20)(H,22,23)
InChIKeyPLRQMVQMYIVUNA-UHFFFAOYSA-N
XLogP1.98
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2353550
(2S)-4-oxo-2-phenyl-4-(pyridin-3-ylamino)butanoic acid
CID 851940
4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid
CID 166288333
3-amino-N-(4-anilinophenyl)-3-phenylpropanamide
CID 57278352
4-[[2-[(1S)-1-phenylethyl]sulfanylacetyl]amino]benzamide
CID 7509866
4-[[(2S)-2-amino-2-phenylacetyl]amino]benzamide
CID 22691729
4-[(2-methoxy-2-phenylacetyl)amino]benzamide
CID 2896452
4-(3-phenylpropanoylamino)benzamide
CID 675903
4-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 9441934
2-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467013
4-[(2-nitro-2-phenylacetyl)amino]benzamide
CID 175262505
4-[(3-amino-3-sulfanylidenepropanoyl)amino]benzamide
CID 28942422

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid (CID 42930491) is 4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid is NC(=O)c1ccc(NC(=O)CC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid?
The InChIKey is PLRQMVQMYIVUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c18-16(21)12-6-8-13(9-7-12)19-15(20)10-14(17(22)23)11-4-2-1-3-5-11/h1-9,14H,10H2,(H2,18,21)(H,19,20)(H,22,23).
What are the key properties of 4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid?
4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid has a molecular weight of 312.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 42930491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).